Chemoinformaics analysis of HEPTANOL
Molecular Weight | 116.204 | nRot | 5 |
Heavy Atom Molecular Weight | 100.076 | nRig | 0 |
Exact Molecular Weight | 116.12 | nRing | 0 |
Solubility: LogS | -1.832 | nHRing | 0 |
Solubility: LogP | 2.473 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.1607 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.544 |
Synth | 1.565 |
Natural Product Likeliness | 0.938 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.046 |
HIA | 0.004 |
CACO-2 | -4.212 |
MDCK | 0.0000256 |
BBB | 0.989 |
PPB | 0.682947 |
VDSS | 0.963 |
FU | 0.421991 |
CYP1A2-inh | 0.773 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.595 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.116 |
CL | 8.775 |
T12 | 0.716 |
hERG | 0.048 |
Ames | 0.008 |
ROA | 0.099 |
SkinSen | 0.752 |
Carcinogencity | 0.171 |
EI | 0.988 |
Respiratory | 0.119 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.956764 |